(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C12H11F3O3 — CID 40572669

IUPAC(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCCOc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-18-9-5-3-8(4-6-9)10(16)7-11(17)12(13,14)15/h3-7,16H,2H2,1H3/b10-7-
InChIKeyPGTUCUUSFQAKIA-YFHOEESVSA-N
MW260.21 g/mol
LogP3.12
Rot. Bonds4

About (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 40572669) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID40572669
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCCOc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-18-9-5-3-8(4-6-9)10(16)7-11(17)12(13,14)15/h3-7,16H,2H2,1H3/b10-7-
InChIKeyPGTUCUUSFQAKIA-YFHOEESVSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,5E)-1,6-bis(4-ethoxyphenyl)-1,6-dihydroxyhexa-1,5-diene-3,4-dione
CID 20834174
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 46784552
1,1,1-trifluoro-4-hydroxy-4-[4-(4-methylphenyl)phenyl]but-3-en-2-one
CID 67503108
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-(trifluoromethyl)phenyl]but-3-en-2-one
CID 26596819
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(E)-3-(4-ethoxyphenyl)-4,4-dimethylpent-2-enoic acid
CID 82086838
(E)-3-(4-ethoxyphenyl)-4-oxo-4-sulfanylbut-2-enoic acid
CID 152779241
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
1-(4-ethoxyphenyl)-2,2,2-trifluoro-N-methylethanimine
CID 21020679
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 56955791

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 40572669) is (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is CCOc1ccc(/C(O)=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is PGTUCUUSFQAKIA-YFHOEESVSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-18-9-5-3-8(4-6-9)10(16)7-11(17)12(13,14)15/h3-7,16H,2H2,1H3/b10-7-.
What are the key properties of (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
(Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 260.21 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-ethoxyphenyl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 40572669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).